2-(2-ethyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-6-(4H-1,2,4-triazol-4-yl)pyridine

• ChemBase编号: 579401
• 分子式: C14H15N5O
• 平均质量: 269.3018
• 单一同位素质量: 269.12766013
• SMILES: n1(c2nc(C(=O)N3C(C=CC3)CC)ccc2)cnnc1
• Canonical SMILES: CCC1C=CCN1C(=O)c1cccc(n1)n1cnnc1
• InChI: InChI=1S/C14H15N5O/c1-2-11-5-4-8-19(11)14(20)12-6-3-7-13(17-12)18-9-15-16-10-18/h3-7,9-11H,2,8H2,1H3
• InChIKey: GAZYBWRVZNSPTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-6-(4H-1,2,4-triazol-4-yl)pyridine
• IUPAC传统名: 2-(2-ethyl-2,5-dihydropyrrole-1-carbonyl)-6-(1,2,4-triazol-4-yl)pyridine
• 别名: 2-[(2-ethyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]-6-(4H-1,2,4-triazol-4-yl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1312729
• LogD (pH = 7.4): 1.1313734
• Log P: 1.1313746
• 摩尔折射率: 88.1714 cm^3
• 极化性: 27.901299 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.06
• LOG S: -2.42
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3